2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate

C31H37F3N4O2 — CID 157471693

About 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate

2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (PubChem CID 157471693) has the molecular formula C31H37F3N4O2 and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• PubChem CID: 157471693
• Molecular Formula: C31H37F3N4O2
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• SMILES: CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C31H37F3N4O2/c1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-37-16-17-38(21-24-11-14-36-15-12-24)28(22-37)19-29(39)40-18-13-35/h3-12,14-15,28H,13,16-22,35H2,1-2H3
• InChIKey: LHXYNKZVUXQKIS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

The IUPAC name of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (CID 157471693) is 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

What is the SMILES notation for 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

The canonical SMILES for 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F.

What is the InChIKey of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

The InChIKey is LHXYNKZVUXQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O2/c1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-37-16-17-38(21-24-11-14-36-15-12-24)28(22-37)19-29(39)40-18-13-35/h3-12,14-15,28H,13,16-22,35H2,1-2H3.

What are the key properties of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate has a molecular weight of 554.66 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is sourced from PubChem (CID 157471693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).